1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 826892
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(C(=O)O)(CC=C)CCC1)C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C(=O)O
• InChI: InChI=1S/C16H21N3O5/c1-3-5-16(14(22)23)6-4-7-19(10-16)12(20)8-11-9-17-15(24)18(2)13(11)21/h3,9H,1,4-8,10H2,2H3,(H,17,24)(H,22,23)
• InChIKey: JXBLZMHNAWSRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.169286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4489477
• LogD (pH = 7.4): -3.1555638
• Log P: -0.10114627
• 摩尔折射率: 85.0801 cm^3
• 极化性: 32.524628 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.61
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 5